LAMMPS (9 Nov 2016)
  using 1 OpenMP thread(s) per MPI task
# LJ particles
variable        T0 equal 300.0
variable        press equal 0.0

units           real
atom_style      full
pair_style      lj/cut 5.0

read_data       "lj.data"
  orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors

thermo          10
thermo_style    custom step temp pe etotal press vol

timestep        1.0

fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix             fxnvt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
fix             fxnvt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
fix             fxnvt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0
fix             fxnvt all npt temp 300 300 1000.0 iso 0 0 10000.0
fix             fxgREM all grem 400 -.01 -30000 fxnvt
thermo_modify   press fxgREM_press
run             1000
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5 -> bins = 7 7 7
Memory usage per processor = 5.34276 Mbytes
Step Temp PotEng TotEng Press Volume 
       0    305.69499   -3177.6423   -2722.9442   -91.741776    11950.115 
      10    312.30124   -3182.2257   -2717.7013   -203.95075    11950.113 
      20    314.94567    -3186.456   -2717.9982   -265.56737    11950.108 
      30      312.229   -3183.7641   -2719.3472   -196.90499    11950.097 
      40    305.94068   -3180.7085   -2725.6449   -92.562221    11950.083 
      50    300.42281   -3176.5838   -2729.7277    10.896769    11950.066 
      60    299.16747   -3174.1939    -2729.205    50.094171     11950.05 
      70    301.65965   -3176.0918    -2727.396  0.096901939    11950.035 
      80    304.77876   -3178.2699   -2724.9346   -64.001022    11950.019 
      90    305.60598   -3178.9517    -2724.386   -93.672879    11950.003 
     100     303.8005   -3177.5156   -2725.6354   -74.516709    11949.985 
     110    300.86776   -3175.4773   -2727.9593    -34.22655    11949.965 
     120    298.70177   -3175.6488   -2731.3526   -19.014898    11949.944 
     130    298.39686   -3176.3792   -2732.5365   -21.293245    11949.923 
     140    300.00669   -3177.7032    -2731.466   -40.992937    11949.902 
     150    301.85665   -3178.1312   -2729.1423   -45.715505     11949.88 
     160    301.20597   -3177.3218   -2729.3007   -10.104082    11949.857 
     170    297.01134   -3172.7462   -2730.9643    99.298381    11949.833 
     180      291.279   -3168.3513   -2735.0958    219.47549    11949.812 
     190    287.13954   -3165.1287   -2738.0304    309.36947    11949.796 
     200    286.57735   -3165.2951    -2739.033    323.96954    11949.786 
     210    289.83941   -3167.8245   -2736.7103    271.77305    11949.783 
     220    296.12858   -3171.8054   -2731.3366     172.4056    11949.785 
     230    303.82424   -3176.3108   -2724.3952    56.711479    11949.791 
     240    309.95738   -3180.9789   -2719.9408   -40.992898    11949.798 
     250     312.0405   -3182.3473   -2718.2107   -57.591676    11949.805 
     260    309.65444   -3181.0587   -2720.4712    3.3540332     11949.81 
     270    304.40001   -3176.5798   -2723.8078    130.77028    11949.816 
     280    298.65985   -3174.1505   -2729.9166    237.63562    11949.825 
     290    294.78709   -3170.9701   -2732.4966    326.94924    11949.838 
     300    294.03216   -3169.9567   -2732.6062    349.85486    11949.859 
     310    296.44397   -3172.8519    -2731.914    284.80897    11949.886 
     320    301.41027   -3175.9697   -2727.6447     179.4647     11949.92 
     330    307.88911   -3181.2615   -2723.2998    24.702414    11949.957 
     340    314.73138   -3186.0047   -2717.8656    -132.6263    11949.995 
     350    320.55591   -3187.8509   -2711.0483   -245.88468    11950.031 
     360    323.50274   -3188.9994   -2707.8136   -314.73676    11950.062 
     370    321.61539   -3187.1233   -2708.7448   -293.17446    11950.086 
     380    314.37275    -3181.484   -2713.8784   -169.00448    11950.104 
     390    303.54884   -3174.1675   -2722.6616    12.923999    11950.119 
     400    293.40432   -3167.0348   -2730.6181     187.6624    11950.135 
     410    288.46351    -3165.273   -2736.2054    252.20051    11950.154 
     420    290.31387    -3168.604   -2736.7841    193.73816    11950.178 
     430    296.35519     -3173.09   -2732.2841    81.521847    11950.207 
     440    301.92973   -3175.4344   -2726.3368   -1.8329439    11950.237 
     450    303.76205    -3176.777   -2724.9539   -35.002096    11950.267 
     460    301.71619   -3174.2731   -2725.4932    14.977875    11950.296 
     470    298.92404   -3172.9921   -2728.3652    64.224747    11950.326 
     480    298.80164   -3172.5329   -2728.0881    82.781347    11950.358 
     490    302.71589   -3175.3703   -2725.1034    27.223049     11950.39 
     500    309.10665   -3179.3013   -2719.5285   -65.460658    11950.424 
     510    314.36408   -3183.2854   -2715.6927   -151.19245    11950.456 
     520    315.71154   -3183.5328   -2713.9358   -163.19151    11950.485 
     530    313.31886   -3182.2521    -2716.214    -125.5741    11950.511 
     540    309.81847   -3178.9358   -2718.1043    -55.55841    11950.534 
     550    308.29687    -3177.837   -2719.2688    -24.39371    11950.556 
     560    308.75927   -3176.3265   -2717.0705   0.93689833    11950.578 
     570    307.52811   -3175.8145   -2718.3897    35.502429      11950.6 
     580    301.75074   -3173.1208   -2724.2894    136.29625    11950.622 
     590    292.37743   -3165.5806   -2730.6913    319.75957    11950.648 
     600    283.57627   -3159.8617   -2738.0635    471.28045     11950.68 
     610    279.85172   -3157.4557   -2741.1975    530.72699    11950.722 
     620    283.40879   -3160.5911    -2739.042    455.28104    11950.775 
     630    292.53718   -3166.3125   -2731.1856    296.63465    11950.838 
     640    302.81112   -3173.3096    -2722.901    113.80844    11950.907 
     650    309.83321   -3179.3684    -2718.515   -26.499431    11950.978 
     660     312.1283   -3182.7335   -2718.4663   -89.363745    11951.049 
     670    311.16363    -3181.867   -2719.0347   -69.370989    11951.118 
     680    308.51041   -3180.6869    -2721.801   -25.972987    11951.186 
     690    304.64393   -3176.8751   -2723.7403    56.592367    11951.254 
     700    300.24456   -3175.4797   -2728.8887    112.34442    11951.323 
     710    296.35785   -3172.9705   -2732.1607    168.18009    11951.394 
     720    293.78145   -3172.1065   -2735.1289    182.81082    11951.468 
     730    293.25707   -3170.8715   -2734.6738    171.04236    11951.547 
     740    295.33219   -3172.9109   -2733.6266    91.351362    11951.629 
     750    299.69136   -3175.2574   -2729.4892   -16.266404    11951.713 
     760     305.2281   -3177.9836   -2723.9799   -137.30615    11951.796 
     770    310.59309   -3182.7053   -2720.7216   -272.72961    11951.877 
     780    314.65573   -3183.4212   -2715.3947     -341.231    11951.952 
     790    316.48606     -3185.44    -2714.691   -388.53602     11952.02 
     800    315.15897    -3186.846   -2718.0709   -384.28316     11952.08 
     810    310.43559   -3183.6648   -2721.9154   -282.61999    11952.133 
     820    303.22265    -3178.464   -2727.4433   -121.47565    11952.179 
     830    295.36843   -3175.4771   -2736.1389    33.066504    11952.223 
     840    288.69698   -3169.5813   -2740.1664    216.10697    11952.268 
     850    283.82649   -3165.7822   -2743.6118    359.56896    11952.317 
     860    280.04102   -3162.8228    -2746.283    475.61942    11952.374 
     870    277.10059   -3159.6212   -2747.4551     572.5432    11952.441 
     880    275.76549   -3158.2545   -2748.0743    616.43304     11952.52 
     890    276.82327   -3158.9703   -2747.2166    596.08147    11952.612 
     900    280.72135   -3162.0637   -2744.5119    506.33695    11952.716 
     910     287.1035   -3167.4388   -2740.3941    356.68688    11952.831 
     920    294.28041   -3171.6218    -2733.902    206.06394    11952.953 
     930    300.36009   -3173.9046   -2727.1418    88.047911     11953.08 
     940    303.86761   -3175.5599   -2723.5798    7.6846808    11953.209 
     950    304.42957   -3176.0831   -2723.2672    -25.15496    11953.339 
     960    303.13982   -3176.0534   -2725.1559   -28.715178    11953.467 
     970    302.30166   -3176.9758    -2727.325   -43.264668    11953.596 
     980    303.93331   -3178.9891   -2726.9114   -88.434034    11953.723 
     990    307.36223   -3180.7316   -2723.5535   -145.46208    11953.849 
    1000    310.09574    -3181.101   -2719.8571   -180.39125    11953.972 
Loop time of 0.154208 on 4 procs for 1000 steps with 500 atoms

Performance: 560.281 ns/day, 0.043 hours/ns, 6484.730 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.072079   | 0.074846   | 0.079666   |   1.1 | 48.54
Bond    | 5.7936e-05 | 6.634e-05  | 8.1062e-05 |   0.1 |  0.04
Neigh   | 0.0010812  | 0.0012064  | 0.0012748  |   0.2 |  0.78
Comm    | 0.032452   | 0.037544   | 0.04076    |   1.6 | 24.35
Output  | 0.0018461  | 0.0020589  | 0.0026393  |   0.7 |  1.34
Modify  | 0.032085   | 0.032688   | 0.033361   |   0.3 | 21.20
Other   |            | 0.005799   |            |       |  3.76

Nlocal:    125 ave 127 max 123 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    870.5 ave 882 max 862 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:    3691.25 ave 3807 max 3563 min
Histogram: 1 0 0 0 1 0 1 0 0 1

Total # of neighbors = 14765
Ave neighs/atom = 29.53
Ave special neighs/atom = 0
Neighbor list builds = 5
Dangerous builds = 0

#write_data      lj-out.data
Total wall time: 0:00:00
